A SIMULATION APPROACH FOR NOVEL 1,3,4 THIADIAZOLE ACETAMIDE MOIETIES AS POTENT ANTIMYCOBACTERIAL AGENTS
DOI:
https://doi.org/10.22159/ijpps.2024v16i7.51356Keywords:
Simulation studies, 1,3,4 thiadiazoles, Antimycobacterial activityAbstract
Objective: To design novel series of 1,3,4 thiadiazoles and to evaluate their anti-mycobacterial potency via In silico modeling.
Methods: In silico modeling comprising of Lipinski rule evaluation, ADMET prediction, Molecular docking and Simulation studies aimed to identify potent 1,3,4 thiadiazoles.
Results: The various physiochemical parameters and molecular descriptors of the proposed 1,3,4 thiadiazoles were predicted. And they exhibited good binding score compared with standard drug INH. The simulation studies showed minimal fluctuation of the ligand receptor complexes.
Conclusion: The MD simulation and binding affinity of designed 1,3,4 thiadiazoles proved their efficiency as InhA inhibitors. The potency of the selected derivatives can be confirmed by further in vitro and in vivo experiments.
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